3-amino-1,1-dimethylurea

• ChemBase ID: 58233
• Molecular Formular: C3H9N3O
• Molecular Mass: 103.12306
• Monoisotopic Mass: 103.07456192
• SMILES: N(C)(C)C(=O)NN
• Canonical SMILES: NNC(=O)N(C)C
• InChI: InChI=1S/C3H9N3O/c1-6(2)3(7)5-4/h4H2,1-2H3,(H,5,7)
• InChIKey: PGLFGNJUOPLFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,1-dimethylurea
• IUPAC Traditional name: 4,4-dimethylsemicarbazide
• Synonyms: N,N-Dimethylhydrazinecarboxamide; 3-amino-1,1-dimethylurea

Database IDs

• MDL Number: MFCD00966001
• PubChem SID: 162062996
• PubChem CID: 312376

CALCULATED PROPERTIES

• Acid pKa: 13.067023
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.214584
• LogD (pH = 7.4): -1.212979
• Log P: -1.2129574
• Molar Refractivity: 27.4201 cm^3
• Polarizability: 10.077635 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.678

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%